[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine

C12H13N5S — CID 82048318

IUPAC[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
SMILESCCc1nnc2sc(-c3cccc(CN)c3)nn12
InChIInChI=1S/C12H13N5S/c1-2-10-14-15-12-17(10)16-11(18-12)9-5-3-4-8(6-9)7-13/h3-6H,2,7,13H2,1H3
InChIKeyJSWYPTMUUWDMMS-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.87
Rot. Bonds3

About [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine

[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine (PubChem CID 82048318) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
PubChem CID82048318
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
SMILESCCc1nnc2sc(-c3cccc(CN)c3)nn12
InChIInChI=1S/C12H13N5S/c1-2-10-14-15-12-17(10)16-11(18-12)9-5-3-4-8(6-9)7-13/h3-6H,2,7,13H2,1H3
InChIKeyJSWYPTMUUWDMMS-UHFFFAOYSA-N
XLogP1.87
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
CID 82048323
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
6-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-2-amine
CID 114354076
6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638108
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine?
The IUPAC name of [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine (CID 82048318) is [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine.
What is the SMILES notation for [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine?
The canonical SMILES for [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine is CCc1nnc2sc(-c3cccc(CN)c3)nn12.
What is the InChIKey of [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine?
The InChIKey is JSWYPTMUUWDMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-2-10-14-15-12-17(10)16-11(18-12)9-5-3-4-8(6-9)7-13/h3-6H,2,7,13H2,1H3.
What are the key properties of [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine?
[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine has a molecular weight of 259.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine is sourced from PubChem (CID 82048318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).